2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylic acid

C22H25N3O5 — CID 162519013

IUPAC2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylic acid
SMILESCC(C)(O)c1cc(C2(C(=O)O)CN=C(Nc3c4c(cc5c3CCC5)CCC4)O2)no1
InChIInChI=1S/C22H25N3O5/c1-21(2,28)17-10-16(25-30-17)22(19(26)27)11-23-20(29-22)24-18-14-7-3-5-12(14)9-13-6-4-8-15(13)18/h9-10,28H,3-8,11H2,1-2H3,(H,23,24)(H,26,27)
InChIKeyJEYKRWJVUCWBSC-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.66
Rot. Bonds4

About 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylic acid

2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylic acid (PubChem CID 162519013) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylic acid
PubChem CID162519013
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylic acid
SMILESCC(C)(O)c1cc(C2(C(=O)O)CN=C(Nc3c4c(cc5c3CCC5)CCC4)O2)no1
InChIInChI=1S/C22H25N3O5/c1-21(2,28)17-10-16(25-30-17)22(19(26)27)11-23-20(29-22)24-18-14-7-3-5-12(14)9-13-6-4-8-15(13)18/h9-10,28H,3-8,11H2,1-2H3,(H,23,24)(H,26,27)
InChIKeyJEYKRWJVUCWBSC-UHFFFAOYSA-N
XLogP2.66
TPSA117.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[7-fluoro-5-[(3E,6Z)-6-(1-methoxyethylimino)hexa-1,3-dien-3-yl]-2,3-dihydro-1H-inden-4-yl]amino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid
CID 168951158
ethyl 5-(1,2-oxazol-3-yl)-2-[[8-(trifluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-4H-1,3-oxazole-5-carboxylate
CID 168951161
2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid
CID 162518947
[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]methanediol
CID 162518950
Ethyl 6-(5-butan-2-yl-1,2-oxazol-3-yl)-2-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-4,5-dihydro-1,3-oxazine-6-carboxylate;methanol
CID 162518955
ethyl 3-[(6-ethyl-5-methyl-2,3-dihydro-1H-inden-4-yl)carbamothioylamino]-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]propanoate
CID 162518959
ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-(5-propan-2-yl-1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylate
CID 162518969
propyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate
CID 162518970
propan-2-yl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate
CID 162518972
butane;ethyl 2-(3-butyl-5-ethyl-2-methylanilino)-5-[5-(3-hydroxypentan-3-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate
CID 162518975
Ethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]pentanoate
CID 162518979
ethyl 2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]acetate
CID 162518980

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylic acid (CID 162519013) is 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylic acid is CC(C)(O)c1cc(C2(C(=O)O)CN=C(Nc3c4c(cc5c3CCC5)CCC4)O2)no1.
What is the InChIKey of 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylic acid?
The InChIKey is JEYKRWJVUCWBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-21(2,28)17-10-16(25-30-17)22(19(26)27)11-23-20(29-22)24-18-14-7-3-5-12(14)9-13-6-4-8-15(13)18/h9-10,28H,3-8,11H2,1-2H3,(H,23,24)(H,26,27).
What are the key properties of 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylic acid?
2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylic acid has a molecular weight of 411.46 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 162519013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).